ChemSpider 2D Image | tagitinin A | C19H28O7

tagitinin A

  • Molecular FormulaC19H28O7
  • Average mass368.421 Da
  • Monoisotopic mass368.183502 Da
  • ChemSpider ID157691

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,2S,4R,8S,9R,11R,12S)-1,12-Dihydroxy-2,11-dimethyl-7-methylen-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-9-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
(1R,2S,4R,8S,9R,11R,12S)-1,12-Dihydroxy-2,11-dimethyl-7-methylene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-9-yl 2-methylpropanoate [ACD/IUPAC Name]
2-Méthylpropanoate de (1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-diméthyl-7-méthylène-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tétradéc-9-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (3aS,4R,6R,7S,9R,10S,11aR)-dodecahydro-7,9-dihydroxy-6,10-dimethyl-3-methylene-2-oxo-6,9-epoxycyclodeca[b]furan-4-yl ester [ACD/Index Name]
tagitinin A
(1R,2S,4R,8S,9R,11R,12S)-1,12-DIHYDROXY-2,11-DIMETHYL-7-METHYLIDENE-6-OXO-5,14-DIOXATRICYCLO[9.2.1.0?,?]TETRADECAN-9-YL 2-METHYLPROPANOATE
(3aS,4R,6R,7S,9R,10S,11aR)-7,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxododecahydro-6,9-epoxycyclodeca[b]furan-4-yl 2-methylpropanoate
59979-61-2 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL518700/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 539.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.0±6.0 kJ/mol
Flash Point: 189.0±23.6 °C
Index of Refraction: 1.543
Molar Refractivity: 91.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.34
ACD/KOC (pH 5.5): 144.97
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.34
ACD/KOC (pH 7.4): 144.97
Polar Surface Area: 102 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 291.4±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-012  (Modified Grain method)
    Subcooled liquid VP: 2.18E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  829.5
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3333.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.742E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -13.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3640
   Biowin2 (Non-Linear Model)     :   0.5444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6861
   Biowin6 (MITI Non-Linear Model):   0.1937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4071
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.91E-008 Pa (2.18E-010 mm Hg)
  Log Koa (Koawin est  ): 14.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  35.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4959 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.990 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.514E+011  hours   (3.547E+010 days)
    Half-Life from Model Lake : 9.288E+012  hours   (3.87E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.38e-005       3.42         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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